4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol

C14H19OS+ — CID 163978675

IUPAC4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol
SMILESOC1CC=C([S+]2CCCC2)C2=CC=CCC21
InChIInChI=1S/C14H19OS/c15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13/h1-2,6,8,11,13,15H,3-5,7,9-10H2/q+1
InChIKeySWLDVJXQOMOQQN-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.55
Rot. Bonds1

About 4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol

4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol (PubChem CID 163978675) has the molecular formula C14H19OS+ and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol
PubChem CID163978675
Molecular FormulaC14H19OS+
Molecular Weight235.37 g/mol
Exact Mass235.12
IUPAC Name4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol
SMILESOC1CC=C([S+]2CCCC2)C2=CC=CCC21
InChIInChI=1S/C14H19OS/c15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13/h1-2,6,8,11,13,15H,3-5,7,9-10H2/q+1
InChIKeySWLDVJXQOMOQQN-UHFFFAOYSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol
CID 58205764
2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol
CID 89012775
2-Butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol
CID 118052442
3,3-Dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
CID 141210750
1-Cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol
CID 148659264
1,3,3a,4-Tetrahydro-2-benzothiophen-4-ol
CID 162453605
3,4,4a,5-tetrahydro-2H-thiochromen-4-ol
CID 174812714
(1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol
CID 10823379

Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol?
The IUPAC name of 4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol (CID 163978675) is 4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol?
The canonical SMILES for 4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol is OC1CC=C([S+]2CCCC2)C2=CC=CCC21.
What is the InChIKey of 4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol?
The InChIKey is SWLDVJXQOMOQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19OS/c15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13/h1-2,6,8,11,13,15H,3-5,7,9-10H2/q+1.
What are the key properties of 4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol?
4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol has a molecular weight of 235.37 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 163978675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).